Drug Information

Drug ID:  NPD3795
Drug Name:  Floctafenine
Molecular Formula:  C20H17F3N2O4
Canonical SMILES:  OC[C@H](COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O
Standard InCHI:  InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)/t12-/m1/s1
Standard InCHIKey:  APQPGQGAWABJLN-GFCCVEGCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD3795

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7915 NPC317752
Intermediate Similarity 0.79 NPC138370
Intermediate Similarity 0.7867 NPC318299
Intermediate Similarity 0.7857 NPC309845
Intermediate Similarity 0.7843 NPC474916
Intermediate Similarity 0.7773 NPC123839
Intermediate Similarity 0.7763 NPC473506
Intermediate Similarity 0.7751 NPC317373
Intermediate Similarity 0.7751 NPC309498
Intermediate Similarity 0.775 NPC278434
Intermediate Similarity 0.7739 NPC282103
Intermediate Similarity 0.7717 NPC473850
Intermediate Similarity 0.7717 NPC475137
Intermediate Similarity 0.7717 NPC475498
Intermediate Similarity 0.7703 NPC327592
Intermediate Similarity 0.7692 NPC328318
Intermediate Similarity 0.7692 NPC328596
Intermediate Similarity 0.7692 NPC471977
Intermediate Similarity 0.7692 NPC475644
Intermediate Similarity 0.7692 NPC471190
Intermediate Similarity 0.7692 NPC470486
Intermediate Similarity 0.7678 NPC63041
Intermediate Similarity 0.7678 NPC266249
Intermediate Similarity 0.7674 NPC42678
Intermediate Similarity 0.7674 NPC477909
Intermediate Similarity 0.7674 NPC477907
Intermediate Similarity 0.7671 NPC250807
Intermediate Similarity 0.7671 NPC76565
Intermediate Similarity 0.7671 NPC57797
Intermediate Similarity 0.7668 NPC30456
Intermediate Similarity 0.7667 NPC315638
Intermediate Similarity 0.7667 NPC313345
Intermediate Similarity 0.7667 NPC313796
Intermediate Similarity 0.7667 NPC314855
Intermediate Similarity 0.7647 NPC475631
Intermediate Similarity 0.7647 NPC328186
Intermediate Similarity 0.7647 NPC477787
Intermediate Similarity 0.7647 NPC476110
Intermediate Similarity 0.7647 NPC87152
Intermediate Similarity 0.7647 NPC228377
Intermediate Similarity 0.7647 NPC475600
Intermediate Similarity 0.7647 NPC122968
Intermediate Similarity 0.763 NPC315545
Intermediate Similarity 0.763 NPC314297
Intermediate Similarity 0.7623 NPC316841
Intermediate Similarity 0.7623 NPC475596
Intermediate Similarity 0.7623 NPC475303
Intermediate Similarity 0.7621 NPC90229
Intermediate Similarity 0.7617 NPC244856
Intermediate Similarity 0.7617 NPC476467
Intermediate Similarity 0.7613 NPC475362
Intermediate Similarity 0.761 NPC135950
Intermediate Similarity 0.7604 NPC62367
Intermediate Similarity 0.76 NPC207851
Intermediate Similarity 0.76 NPC327769
Intermediate Similarity 0.7591 NPC471980
Intermediate Similarity 0.7581 NPC306644
Intermediate Similarity 0.7581 NPC236424
Intermediate Similarity 0.7569 NPC84815
Intermediate Similarity 0.7569 NPC216428
Intermediate Similarity 0.7569 NPC301368
Intermediate Similarity 0.7568 NPC146824
Intermediate Similarity 0.7559 NPC472550
Intermediate Similarity 0.7559 NPC304179
Intermediate Similarity 0.7559 NPC48042
Intermediate Similarity 0.7559 NPC472752
Intermediate Similarity 0.7558 NPC471014
Intermediate Similarity 0.7558 NPC471016
Intermediate Similarity 0.7558 NPC475408
Intermediate Similarity 0.7556 NPC237702
Intermediate Similarity 0.7548 NPC103361
Intermediate Similarity 0.7546 NPC274842
Intermediate Similarity 0.7545 NPC127026
Intermediate Similarity 0.7545 NPC292416
Intermediate Similarity 0.7545 NPC473689
Intermediate Similarity 0.7545 NPC127720
Intermediate Similarity 0.7525 NPC90415
Intermediate Similarity 0.7523 NPC314834
Intermediate Similarity 0.7523 NPC144779
Intermediate Similarity 0.7523 NPC294579
Intermediate Similarity 0.7522 NPC475406
Intermediate Similarity 0.7522 NPC170751
Intermediate Similarity 0.7512 NPC470306
Intermediate Similarity 0.7511 NPC320324
Intermediate Similarity 0.7511 NPC244839
Intermediate Similarity 0.7511 NPC319880
Intermediate Similarity 0.75 NPC477912
Intermediate Similarity 0.75 NPC83111
Intermediate Similarity 0.7489 NPC38959
Intermediate Similarity 0.7489 NPC327904
Intermediate Similarity 0.7477 NPC312645
Intermediate Similarity 0.7477 NPC477908
Intermediate Similarity 0.7477 NPC206343
Intermediate Similarity 0.7477 NPC6981
Intermediate Similarity 0.7477 NPC477902
Intermediate Similarity 0.7477 NPC472285
Intermediate Similarity 0.7475 NPC84347
Intermediate Similarity 0.7467 NPC477112
Intermediate Similarity 0.7466 NPC477788
Intermediate Similarity 0.7465 NPC477979
Intermediate Similarity 0.7454 NPC472553
Intermediate Similarity 0.7454 NPC118940
Intermediate Similarity 0.7453 NPC314648
Intermediate Similarity 0.7453 NPC289086
Intermediate Similarity 0.7431 NPC477910
Intermediate Similarity 0.7418 NPC82053
Intermediate Similarity 0.7415 NPC154339
Intermediate Similarity 0.7411 NPC211920
Intermediate Similarity 0.7411 NPC124029
Intermediate Similarity 0.7409 NPC472555
Intermediate Similarity 0.7399 NPC328154
Intermediate Similarity 0.7393 NPC471944
Intermediate Similarity 0.7391 NPC267343
Intermediate Similarity 0.7385 NPC228331
Intermediate Similarity 0.7385 NPC4421
Intermediate Similarity 0.7385 NPC319128
Intermediate Similarity 0.7376 NPC243058
Intermediate Similarity 0.7368 NPC475426
Intermediate Similarity 0.7368 NPC35208
Intermediate Similarity 0.7366 NPC148860
Intermediate Similarity 0.7364 NPC75600
Intermediate Similarity 0.7364 NPC473089
Intermediate Similarity 0.7364 NPC158020
Intermediate Similarity 0.7364 NPC473115
Intermediate Similarity 0.7364 NPC6576
Intermediate Similarity 0.7364 NPC212768
Intermediate Similarity 0.7358 NPC476874
Intermediate Similarity 0.7354 NPC229893
Intermediate Similarity 0.734 NPC203635
Intermediate Similarity 0.7339 NPC89508
Intermediate Similarity 0.733 NPC74360
Intermediate Similarity 0.7323 NPC249614
Intermediate Similarity 0.7321 NPC109922
Intermediate Similarity 0.7318 NPC27041
Intermediate Similarity 0.7316 NPC253482
Intermediate Similarity 0.7313 NPC477906
Intermediate Similarity 0.7313 NPC256268
Intermediate Similarity 0.7313 NPC96801
Intermediate Similarity 0.7313 NPC150698
Intermediate Similarity 0.7309 NPC477911
Intermediate Similarity 0.7302 NPC193238
Intermediate Similarity 0.7302 NPC243850
Intermediate Similarity 0.7299 NPC241024
Intermediate Similarity 0.7296 NPC475648
Intermediate Similarity 0.7294 NPC280473
Intermediate Similarity 0.7294 NPC323551
Intermediate Similarity 0.7277 NPC193761
Intermediate Similarity 0.7273 NPC36405
Intermediate Similarity 0.7268 NPC315555
Intermediate Similarity 0.7268 NPC160381
Intermediate Similarity 0.7265 NPC208522
Intermediate Similarity 0.7265 NPC477903
Intermediate Similarity 0.7264 NPC219848
Intermediate Similarity 0.726 NPC51008
Intermediate Similarity 0.726 NPC41724
Intermediate Similarity 0.7257 NPC475601
Intermediate Similarity 0.7251 NPC67288
Intermediate Similarity 0.7244 NPC477899
Intermediate Similarity 0.7244 NPC477900
Intermediate Similarity 0.7227 NPC264674
Intermediate Similarity 0.7222 NPC46225
Intermediate Similarity 0.7222 NPC474905
Intermediate Similarity 0.7222 NPC244741
Intermediate Similarity 0.722 NPC280290
Intermediate Similarity 0.722 NPC477901
Intermediate Similarity 0.7217 NPC182222
Intermediate Similarity 0.7217 NPC123395
Intermediate Similarity 0.7217 NPC192674
Intermediate Similarity 0.7215 NPC111732
Intermediate Similarity 0.7206 NPC469358
Intermediate Similarity 0.7205 NPC49547
Intermediate Similarity 0.7205 NPC469748
Intermediate Similarity 0.72 NPC191310
Intermediate Similarity 0.7198 NPC44354
Intermediate Similarity 0.7192 NPC317010
Intermediate Similarity 0.719 NPC202812
Intermediate Similarity 0.7189 NPC127677
Intermediate Similarity 0.7188 NPC2395
Intermediate Similarity 0.7186 NPC477549
Intermediate Similarity 0.7184 NPC194040
Intermediate Similarity 0.7183 NPC470279
Intermediate Similarity 0.7181 NPC74575
Intermediate Similarity 0.7178 NPC157583
Intermediate Similarity 0.7177 NPC55493
Intermediate Similarity 0.7172 NPC41717
Intermediate Similarity 0.717 NPC320748
Intermediate Similarity 0.717 NPC324245
Intermediate Similarity 0.7169 NPC82370
Intermediate Similarity 0.7168 NPC235885
Intermediate Similarity 0.7168 NPC233727
Intermediate Similarity 0.7163 NPC469489
Intermediate Similarity 0.7163 NPC476115
Intermediate Similarity 0.7157 NPC71037
Intermediate Similarity 0.7156 NPC235364
Intermediate Similarity 0.7156 NPC472070
Intermediate Similarity 0.715 NPC328559
Intermediate Similarity 0.715 NPC107287
Intermediate Similarity 0.7149 NPC237740
Intermediate Similarity 0.7143 NPC213468
Intermediate Similarity 0.7136 NPC292517

Drug Structure

External Identifiers

TTD  
DrugBank   DB08976
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  23779-99-9

Drug Properties

Molecular Weight  406.11
ALogP  -0.3612
MLogP  2.67
XLogP  4.651
HDA  6
HBD  3
Rotatable Bonds  13
TPSA  91.68
RO5 Violation  0